Showing NP-Card for (3r,4s)-4-methylheptan-3-ol (NP0329457)

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Record Information
Version2.0
Created at2022-09-12 13:50:57 UTC
Updated at2022-09-12 13:50:57 UTC
NP-MRD IDNP0329457
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r,4s)-4-methylheptan-3-ol
Description4S-methylheptan-3r-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, 4S-methylheptan-3R-ol is considered to be a fatty alcohol. (3r,4s)-4-methylheptan-3-ol is found in Leptogenys diminuta. Based on a literature review very few articles have been published on 4s-methylheptan-3r-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329457 ((3r,4s)-4-methylheptan-3-ol)

  Mrv1652309122215502D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0329457 ((3r,4s)-4-methylheptan-3-ol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.2658    0.8778    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.2208    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.0980    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.9008   -0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1498   -1.0453   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.5234    0.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2695   -1.4190   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.8990   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    1.0964    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.5733    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230    0.9863    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.7964    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.2012    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.1995   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.1146    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.1221    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.9150    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -0.1772   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.2651   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.9196   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.6237    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -2.3300   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    1.6182    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.1546   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    0.2809   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    1.0685    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.0545   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0329457 ((3r,4s)-4-methylheptan-3-ol)

  Mrv1652309122215502D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C)[C@H](O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1

> <INCHI_KEY>
BKQICAFAUMRYLZ-JGVFFNPUSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.789139731333194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-4-methylheptan-3-ol

> <JCHEM_LOGP>
2.553960857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.827150117579148

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1248045385708796

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.1503

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-4-methylheptan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0329457 ((3r,4s)-4-methylheptan-3-ol)

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PDB for NP0329457 ((3r,4s)-4-methylheptan-3-ol)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0329457 ((3r,4s)-4-methylheptan-3-ol)
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SMILES for NP0329457 ((3r,4s)-4-methylheptan-3-ol)
CCC[C@H](C)[C@H](O)CC
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INCHI for NP0329457 ((3r,4s)-4-methylheptan-3-ol)
InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name(3R,4S)-4-methylheptan-3-ol
Traditional Name(3R,4S)-4-methylheptan-3-ol
CAS Registry NumberNot Available
SMILES
CCC[C@H](C)[C@H](O)CC
InChI Identifier
InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1
InChI KeyBKQICAFAUMRYLZ-JGVFFNPUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Leptogenys diminutaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.55ChemAxon
pKa (Strongest Acidic)18.83ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability16.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5361294  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6993195  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]